Materials Data on Lu2Si3Pd by Materials Project

Abstract

Lu2PdSi3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to four equivalent Pd and eight Si atoms to form a mixture of face and edge-sharing LuSi8Pd4 cuboctahedra. All Lu–Pd bond lengths are 3.07 Å. There are a spread of Lu–Si bond distances ranging from 3.01–3.06 Å. In the second Lu site, Lu is bonded to two equivalent Pd and ten Si atoms to form a mixture of face and edge-sharing LuSi10Pd2 cuboctahedra. Both Lu–Pd bond lengths are 3.06 Å. There are a spread of Lu–Si bond distances ranging from 2.99–3.07 Å. Pd is bonded in a 3-coordinate geometry to six Lu and three Si atoms. There are one shorter (2.34 Å) and two longer (2.37 Å) Pd–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Lu and three Si atoms. There are one shorter (2.32 Å) and two longer (2.37 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 2-coordinate geometry to six Lu, two equivalent Pd, and one Si atom. In the third Si site, Si is bonded in a 1-coordinate geometry to six Lu, one Pd, and two equivalent Si atoms.